[2-methyl-4-(trifluoromethyl)phenyl]-(4-propylthiadiazol-5-yl)methanone

C14H13F3N2OS — CID 102757015

IUPAC[2-methyl-4-(trifluoromethyl)phenyl]-(4-propylthiadiazol-5-yl)methanone
SMILESCCCc1nnsc1C(=O)c1ccc(C(F)(F)F)cc1C
InChIInChI=1S/C14H13F3N2OS/c1-3-4-11-13(21-19-18-11)12(20)10-6-5-9(7-8(10)2)14(15,16)17/h5-7H,3-4H2,1-2H3
InChIKeyVRKSYSHENNRVGT-UHFFFAOYSA-N
MW314.33 g/mol
LogP4.05
Rot. Bonds4

About [2-methyl-4-(trifluoromethyl)phenyl]-(4-propylthiadiazol-5-yl)methanone

[2-methyl-4-(trifluoromethyl)phenyl]-(4-propylthiadiazol-5-yl)methanone (PubChem CID 102757015) has the molecular formula C14H13F3N2OS and a molecular weight of 314.33 g/mol. Its IUPAC name is [2-methyl-4-(trifluoromethyl)phenyl]-(4-propylthiadiazol-5-yl)methanone.

Molecular Properties

Compound Name[2-methyl-4-(trifluoromethyl)phenyl]-(4-propylthiadiazol-5-yl)methanone
PubChem CID102757015
Molecular FormulaC14H13F3N2OS
Molecular Weight314.33 g/mol
Exact Mass314.07
IUPAC Name[2-methyl-4-(trifluoromethyl)phenyl]-(4-propylthiadiazol-5-yl)methanone
SMILESCCCc1nnsc1C(=O)c1ccc(C(F)(F)F)cc1C
InChIInChI=1S/C14H13F3N2OS/c1-3-4-11-13(21-19-18-11)12(20)10-6-5-9(7-8(10)2)14(15,16)17/h5-7H,3-4H2,1-2H3
InChIKeyVRKSYSHENNRVGT-UHFFFAOYSA-N
XLogP4.05
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-(trifluoromethyl)phenyl]-(4-propylthiadiazol-5-yl)methanone?
The IUPAC name of [2-methyl-4-(trifluoromethyl)phenyl]-(4-propylthiadiazol-5-yl)methanone (CID 102757015) is [2-methyl-4-(trifluoromethyl)phenyl]-(4-propylthiadiazol-5-yl)methanone.
What is the SMILES notation for [2-methyl-4-(trifluoromethyl)phenyl]-(4-propylthiadiazol-5-yl)methanone?
The canonical SMILES for [2-methyl-4-(trifluoromethyl)phenyl]-(4-propylthiadiazol-5-yl)methanone is CCCc1nnsc1C(=O)c1ccc(C(F)(F)F)cc1C.
What is the InChIKey of [2-methyl-4-(trifluoromethyl)phenyl]-(4-propylthiadiazol-5-yl)methanone?
The InChIKey is VRKSYSHENNRVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2OS/c1-3-4-11-13(21-19-18-11)12(20)10-6-5-9(7-8(10)2)14(15,16)17/h5-7H,3-4H2,1-2H3.
What are the key properties of [2-methyl-4-(trifluoromethyl)phenyl]-(4-propylthiadiazol-5-yl)methanone?
[2-methyl-4-(trifluoromethyl)phenyl]-(4-propylthiadiazol-5-yl)methanone has a molecular weight of 314.33 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-(trifluoromethyl)phenyl]-(4-propylthiadiazol-5-yl)methanone is sourced from PubChem (CID 102757015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).